Project name: Phe full

Chain sequence(s)	1: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 0: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 3: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 2: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 5: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 4: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 7: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 6: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; 8: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; A: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; C: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; B: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; E: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; D: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; G: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; F: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; I: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; H: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; K: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; J: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; M: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; L: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; O: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; N: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Q: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; P: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; S: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; R: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; U: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; T: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; W: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; V: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Y: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; X: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS; Z: FFAFNSLQASATEYIGYAWAMVVVIVGATIGIKLFKKFTSKAS
Selected Chain(s)	1,0,3,2,5,4,7,6,8,A,C,B,E,D,G,F,I,H,K,J,M,L,O,N,Q,P,S,R,U,T,W,V,Y,X,Z
Distance of aggregation	10 Å
FoldX usage	Yes
pH calculations	Yes
alphaCutter usage	No
Dynamic mode	No
Automated mutations	No

Simulation log

[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:00)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:00)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with all chain(s) selected           (00:00:00)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:00)
[INFO]       PDB-Info: The input structure is partially or entirely disordered. Average score is   
                       recommended for pH analysis.                                                (00:00:04)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:04)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:29:20)
[INFO]       agg3D:    Running pKa-ANI on                                                          
                       /STORAGE/DATA/lcbio/aggreskan/422bce635a75fa1/tmp/folded.pdb                (00:29:20)
[INFO]       Main:     Simulation completed successfully.                                          (00:41:41)

• Minimal score value: -2.4115
• Maximal score value: 3.4102
• Average score: 0.313
• Total score value: 471.0592

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index	residue name	chain	Aggrescan4D score	mutation
8	F	A	2.7211
9	F	A	2.7069
10	A	A	1.6032
11	F	A	1.3514
12	N	A	0.3042
13	S	A	0.6412
14	L	A	1.1267
15	Q	A	0.4964
16	A	A	-0.0753
17	S	A	0.1148
18	A	A	0.8426
19	T	A	0.3493
20	E	A	0.0351
21	Y	A	1.4016
22	I	A	0.8942
23	G	A	0.0985
24	Y	A	0.7772
25	A	A	0.6032
26	W	A	0.7207
27	A	A	0.6248
28	M	A	0.5489
29	V	A	0.0000
30	V	A	0.8164
31	V	A	0.7454
32	I	A	0.4861
33	V	A	0.0000
34	G	A	0.2071
35	A	A	0.0000
36	T	A	-0.1643
37	I	A	0.0000
38	G	A	0.0000
39	I	A	0.0000
40	K	A	-0.9974
41	L	A	0.0000
42	F	A	0.0000
43	K	A	-0.8769
44	K	A	-0.8674
45	F	A	0.0000
46	T	A	-0.5440
47	S	A	-0.4852
48	K	A	0.0000
49	A	A	0.0000
50	S	A	-0.3557
8	F	B	2.7932
9	F	B	2.7991
10	A	B	1.6548
11	F	B	1.4756
12	N	B	0.6002
13	S	B	0.6920
14	L	B	1.1581
15	Q	B	0.4264
16	A	B	0.0047
17	S	B	0.1660
18	A	B	0.9141
19	T	B	0.4051
20	E	B	0.1360
21	Y	B	1.4974
22	I	B	0.9759
23	G	B	0.1424
24	Y	B	0.8079
25	A	B	0.6557
26	W	B	0.7693
27	A	B	0.6309
28	M	B	0.5495
29	V	B	0.0000
30	V	B	0.8423
31	V	B	0.7625
32	I	B	0.4740
33	V	B	0.0000
34	G	B	0.2179
35	A	B	0.0000
36	T	B	-0.2194
37	I	B	0.0000
38	G	B	0.0000
39	I	B	0.0000
40	K	B	-1.0317
41	L	B	0.0000
42	F	B	0.0000
43	K	B	-0.9443
44	K	B	-0.8169
45	F	B	0.0000
46	T	B	-0.5826
47	S	B	-0.5775
48	K	B	0.0000
49	A	B	0.0000
50	S	B	-0.4250
8	F	C	2.8279
9	F	C	2.8380
10	A	C	1.6709
11	F	C	1.6082
12	N	C	0.7181
13	S	C	0.7677
14	L	C	0.9900
15	Q	C	0.4004
16	A	C	-0.1967
17	S	C	-0.1243
18	A	C	0.0000
19	T	C	-0.1083
20	E	C	-0.7624
21	Y	C	1.0075
22	I	C	0.5923
23	G	C	-0.2014
24	Y	C	0.5375
25	A	C	0.5242
26	W	C	0.5544
27	A	C	0.6304
28	M	C	0.5413
29	V	C	0.0000
30	V	C	0.8648
31	V	C	0.7629
32	I	C	0.4660
33	V	C	0.0000
34	G	C	0.2299
35	A	C	0.0000
36	T	C	-0.2331
37	I	C	0.0000
38	G	C	0.0000
39	I	C	0.0000
40	K	C	-1.1059
41	L	C	0.0000
42	F	C	0.0000
43	K	C	-1.0029
44	K	C	-0.9118
45	F	C	0.0000
46	T	C	-0.6240
47	S	C	-0.6478
48	K	C	-0.5662
49	A	C	0.0000
50	S	C	-0.4080
8	F	D	2.8503
9	F	D	2.8719
10	A	D	1.6859
11	F	D	1.6191
12	N	D	0.8100
13	S	D	0.7979
14	L	D	1.0622
15	Q	D	0.4839
16	A	D	0.0279
17	S	D	0.1655
18	A	D	0.0000
19	T	D	0.3055
20	E	D	0.1147
21	Y	D	1.4396
22	I	D	0.9125
23	G	D	0.1483
24	Y	D	0.7687
25	A	D	0.6291
26	W	D	0.7383
27	A	D	0.6067
28	M	D	0.4081
29	V	D	0.0000
30	V	D	0.8381
31	V	D	0.6900
32	I	D	0.4390
33	V	D	0.0000
34	G	D	0.2240
35	A	D	0.0000
36	T	D	-0.2253
37	I	D	0.0000
38	G	D	0.0000
39	I	D	0.0000
40	K	D	-1.1069
41	L	D	0.0000
42	F	D	0.0000
43	K	D	-1.0506
44	K	D	-0.9957
45	F	D	0.0000
46	T	D	-0.6445
47	S	D	-0.5801
48	K	D	-0.5347
49	A	D	0.0000
50	S	D	-0.4510
8	F	E	3.3331
9	F	E	3.4060
10	A	E	2.5497
11	F	E	3.1930
12	N	E	1.6460
13	S	E	1.4234
14	L	E	1.7628
15	Q	E	0.7114
16	A	E	0.3895
17	S	E	0.6507
18	A	E	0.7770
19	T	E	0.6597
20	E	E	0.7906
21	Y	E	2.2646
22	I	E	2.5469
23	G	E	1.4999
24	Y	E	2.0569
25	A	E	2.1392
26	W	E	2.7225
27	A	E	2.1676
28	M	E	2.2304
29	V	E	2.8821
30	V	E	2.7115
31	V	E	1.8822
32	I	E	2.4849
33	V	E	2.0541
34	G	E	1.3683
35	A	E	1.0375
36	T	E	0.6520
37	I	E	0.3143
38	G	E	0.0000
39	I	E	0.0000
40	K	E	-1.6070
41	L	E	0.0000
42	F	E	0.0000
43	K	E	-2.0961
44	K	E	-1.6485
45	F	E	0.0000
46	T	E	-1.0261
47	S	E	-0.8160
48	K	E	0.0000
49	A	E	0.0000
50	S	E	-0.3735
8	F	F	3.3345
9	F	F	3.4102
10	A	F	2.5542
11	F	F	3.1824
12	N	F	1.6372
13	S	F	1.3966
14	L	F	1.6145
15	Q	F	0.3259
16	A	F	0.0722
17	S	F	0.1377
18	A	F	0.3738
19	T	F	0.0901
20	E	F	-0.1726
21	Y	F	1.7441
22	I	F	2.2461
23	G	F	1.1073
24	Y	F	1.6386
25	A	F	2.0265
26	W	F	2.5827
27	A	F	1.8877
28	M	F	2.0824
29	V	F	2.7690
30	V	F	2.6335
31	V	F	1.9497
32	I	F	2.7291
33	V	F	2.0276
34	G	F	1.4249
35	A	F	1.0410
36	T	F	0.6455
37	I	F	0.2707
38	G	F	0.0000
39	I	F	0.0000
40	K	F	-1.8544
41	L	F	0.0000
42	F	F	0.0000
43	K	F	-2.2185
44	K	F	-1.8371
45	F	F	0.0000
46	T	F	-1.0219
47	S	F	-0.9475
48	K	F	-0.7245
49	A	F	0.0000
50	S	F	-0.4239
8	F	G	3.3361
9	F	G	3.3854
10	A	G	2.5180
11	F	G	3.1361
12	N	G	1.5750
13	S	G	1.3568
14	L	G	1.5593
15	Q	G	0.1512
16	A	G	0.0508
17	S	G	0.4294
18	A	G	0.3699
19	T	G	0.1118
20	E	G	-0.0721
21	Y	G	1.7771
22	I	G	2.2952
23	G	G	1.1433
24	Y	G	1.6483
25	A	G	2.0446
26	W	G	2.6526
27	A	G	1.9358
28	M	G	2.1521
29	V	G	2.7690
30	V	G	2.6853
31	V	G	2.0119
32	I	G	2.7987
33	V	G	2.0658
34	G	G	1.3522
35	A	G	1.1091
36	T	G	0.7111
37	I	G	0.2965
38	G	G	0.0000
39	I	G	-0.6545
40	K	G	-1.9056
41	L	G	0.0000
42	F	G	0.0000
43	K	G	-2.3438
44	K	G	-1.9068
45	F	G	0.0000
46	T	G	-1.0764
47	S	G	-0.9719
48	K	G	-0.7314
49	A	G	0.0000
50	S	G	-0.3815
8	F	H	3.3334
9	F	H	3.4064
10	A	H	2.5495
11	F	H	3.1937
12	N	H	1.6473
13	S	H	1.4232
14	L	H	1.7592
15	Q	H	0.7098
16	A	H	0.3807
17	S	H	0.6356
18	A	H	0.7637
19	T	H	0.6424
20	E	H	0.7544
21	Y	H	2.2482
22	I	H	2.5432
23	G	H	1.5054
24	Y	H	2.0635
25	A	H	2.1685
26	W	H	2.7476
27	A	H	2.1894
28	M	H	2.2881
29	V	H	2.9806
30	V	H	2.7407
31	V	H	1.9297
32	I	H	2.5970
33	V	H	2.1057
34	G	H	1.3486
35	A	H	1.0562
36	T	H	0.6128
37	I	H	0.1803
38	G	H	0.0000
39	I	H	0.0000
40	K	H	-1.9626
41	L	H	0.0000
42	F	H	0.0000
43	K	H	-2.3848
44	K	H	-1.9186
45	F	H	0.0000
46	T	H	-1.0745
47	S	H	-0.9785
48	K	H	-0.7360
49	A	H	0.0000
50	S	H	-0.4059
8	F	I	3.3277
9	F	I	3.4062
10	A	I	2.5525
11	F	I	3.2010
12	N	I	1.6495
13	S	I	1.4348
14	L	I	1.7818
15	Q	I	0.7635
16	A	I	0.4005
17	S	I	0.6475
18	A	I	0.7766
19	T	I	0.6431
20	E	I	0.7320
21	Y	I	2.2351
22	I	I	2.5259
23	G	I	1.4677
24	Y	I	2.0319
25	A	I	2.1309
26	W	I	2.6901
27	A	I	2.1209
28	M	I	2.2373
29	V	I	2.8935
30	V	I	2.6552
31	V	I	1.8869
32	I	I	2.4734
33	V	I	1.9191
34	G	I	1.2030
35	A	I	0.9416
36	T	I	0.4709
37	I	I	-0.0171
38	G	I	0.0000
39	I	I	0.0000
40	K	I	-2.0923
41	L	I	0.0000
42	F	I	0.0000
43	K	I	-2.4115
44	K	I	-1.9245
45	F	I	0.0000
46	T	I	-1.0305
47	S	I	-0.8933
48	K	I	0.0000
49	A	I	0.0000
50	S	I	-0.3631
8	F	J	2.6598
9	F	J	2.7117
10	A	J	0.0000
11	F	J	0.0000
12	N	J	0.4195
13	S	J	0.2602
14	L	J	0.0000
15	Q	J	-0.6488
16	A	J	-0.5823
17	S	J	-0.7032
18	A	J	0.0000
19	T	J	-0.5093
20	E	J	-1.0799
21	Y	J	-0.2292
22	I	J	0.1561
23	G	J	-0.0422
24	Y	J	0.7646
25	A	J	0.0000
26	W	J	1.3685
27	A	J	1.4629
28	M	J	1.4598
29	V	J	0.0000
30	V	J	2.2866
31	V	J	2.4816
32	I	J	1.5016
33	V	J	0.0000
34	G	J	0.7272
35	A	J	0.4932
36	T	J	0.2984
37	I	J	0.0875
38	G	J	0.1619
39	I	J	0.6642
40	K	J	0.0907
41	L	J	1.2894
42	F	J	2.0317
43	K	J	0.3595
44	K	J	0.2165
45	F	J	1.5317
46	T	J	0.3815
47	S	J	-0.4874
48	K	J	-1.2050
49	A	J	-0.5378
50	S	J	-0.5072
8	F	K	2.5768
9	F	K	2.7101
10	A	K	0.0000
11	F	K	0.0000
12	N	K	0.3823
13	S	K	0.2346
14	L	K	0.0000
15	Q	K	-0.7470
16	A	K	-0.7073
17	S	K	-0.7634
18	A	K	0.0000
19	T	K	-0.5625
20	E	K	-1.0562
21	Y	K	-0.1703
22	I	K	0.1851
23	G	K	-0.0290
24	Y	K	0.8890
25	A	K	0.0000
26	W	K	1.3817
27	A	K	1.4538
28	M	K	1.4636
29	V	K	0.0000
30	V	K	2.3823
31	V	K	2.4768
32	I	K	1.5615
33	V	K	0.0000
34	G	K	0.7208
35	A	K	0.6455
36	T	K	0.3170
37	I	K	0.0857
38	G	K	0.1368
39	I	K	0.6347
40	K	K	0.0147
41	L	K	1.2309
42	F	K	1.9801
43	K	K	0.2775
44	K	K	0.0378
45	F	K	1.4573
46	T	K	0.3553
47	S	K	-0.4749
48	K	K	-1.2205
49	A	K	-0.5421
50	S	K	-0.4805
8	F	L	2.6440
9	F	L	2.6842
10	A	L	0.0000
11	F	L	0.9093
12	N	L	0.3010
13	S	L	0.2362
14	L	L	0.0000
15	Q	L	-0.6236
16	A	L	-0.6016
17	S	L	-0.6844
18	A	L	0.0000
19	T	L	-0.5213
20	E	L	-1.0839
21	Y	L	-0.1773
22	I	L	0.1462
23	G	L	-0.0462
24	Y	L	0.7524
25	A	L	0.0000
26	W	L	1.3732
27	A	L	1.4613
28	M	L	1.4982
29	V	L	0.0000
30	V	L	2.3082
31	V	L	2.4814
32	I	L	1.5293
33	V	L	0.0000
34	G	L	0.7064
35	A	L	0.6532
36	T	L	0.0000
37	I	L	0.1054
38	G	L	0.1657
39	I	L	0.6862
40	K	L	0.0830
41	L	L	1.2678
42	F	L	2.0154
43	K	L	0.3232
44	K	L	0.0951
45	F	L	1.4850
46	T	L	0.3676
47	S	L	-0.4734
48	K	L	-1.2142
49	A	L	-0.5398
50	S	L	-0.4862
8	F	M	2.6798
9	F	M	2.6143
10	A	M	0.0000
11	F	M	0.0000
12	N	M	0.2517
13	S	M	0.2396
14	L	M	0.0000
15	Q	M	-0.4126
16	A	M	-0.5658
17	S	M	-0.6579
18	A	M	0.0000
19	T	M	-0.4312
20	E	M	-0.9458
21	Y	M	-0.1605
22	I	M	0.2026
23	G	M	-0.0153
24	Y	M	0.9025
25	A	M	0.0000
26	W	M	1.2685
27	A	M	1.4595
28	M	M	1.4874
29	V	M	0.0000
30	V	M	2.3732
31	V	M	2.4745
32	I	M	1.5108
33	V	M	0.0000
34	G	M	0.7187
35	A	M	0.6463
36	T	M	0.3354
37	I	M	0.1151
38	G	M	0.1717
39	I	M	0.6883
40	K	M	0.1359
41	L	M	1.2873
42	F	M	2.0271
43	K	M	0.3410
44	K	M	0.1113
45	F	M	1.4880
46	T	M	0.3661
47	S	M	-0.4869
48	K	M	-1.2204
49	A	M	-0.5405
50	S	M	-0.4899
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41	L	2	0.0000
42	F	2	0.0000
43	K	2	-0.8608
44	K	2	-0.8000
45	F	2	0.0000
46	T	2	0.0000
47	S	2	-0.4721
48	K	2	0.0000
49	A	2	0.0000
50	S	2	-0.3946
8	F	3	2.6661
9	F	3	2.5221
10	A	3	2.0251
11	F	3	1.2918
12	N	3	0.4303
13	S	3	0.3209
14	L	3	0.0000
15	Q	3	-0.2480
16	A	3	-0.3250
17	S	3	-0.3752
18	A	3	0.0000
19	T	3	-0.2636
20	E	3	-0.3997
21	Y	3	-0.1724
22	I	3	0.0064
23	G	3	-0.2584
24	Y	3	0.2419
25	A	3	0.0000
26	W	3	0.4534
27	A	3	0.3907
28	M	3	0.0000
29	V	3	0.0000
30	V	3	0.8219
31	V	3	0.7044
32	I	3	0.0000
33	V	3	0.0000
34	G	3	0.1576
35	A	3	0.0045
36	T	3	-0.2584
37	I	3	0.0000
38	G	3	-0.5196
39	I	3	0.0000
40	K	3	-1.2529
41	L	3	0.0000
42	F	3	0.0000
43	K	3	-1.0256
44	K	3	-0.9694
45	F	3	0.0000
46	T	3	-0.6172
47	S	3	-0.6064
48	K	3	0.0000
49	A	3	0.0000
50	S	3	-0.4376
8	F	4	2.8677
9	F	4	2.8112
10	A	4	2.1642
11	F	4	1.5037
12	N	4	0.4606
13	S	4	0.3045
14	L	4	0.0000
15	Q	4	-0.2938
16	A	4	-0.4719
17	S	4	-0.4034
18	A	4	0.0000
19	T	4	-0.3307
20	E	4	-0.4129
21	Y	4	-0.1705
22	I	4	0.0478
23	G	4	-0.2580
24	Y	4	0.2071
25	A	4	0.0000
26	W	4	0.4644
27	A	4	0.3745
28	M	4	0.0000
29	V	4	0.0000
30	V	4	0.8776
31	V	4	0.7278
32	I	4	0.4304
33	V	4	0.0000
34	G	4	0.2184
35	A	4	0.1023
36	T	4	-0.1873
37	I	4	0.0000
38	G	4	0.0000
39	I	4	0.0000
40	K	4	-1.0990
41	L	4	0.0000
42	F	4	0.0000
43	K	4	-0.9995
44	K	4	-0.9876
45	F	4	0.0000
46	T	4	-0.5898
47	S	4	-0.6318
48	K	4	0.0000
49	A	4	0.0000
50	S	4	-0.5271
8	F	5	2.8306
9	F	5	2.6845
10	A	5	2.1003
11	F	5	1.4625
12	N	5	0.4127
13	S	5	0.3380
14	L	5	0.0000
15	Q	5	-0.3276
16	A	5	-0.4804
17	S	5	-0.4045
18	A	5	0.0000
19	T	5	-0.3365
20	E	5	-0.4141
21	Y	5	-0.1615
22	I	5	0.0401
23	G	5	-0.2395
24	Y	5	0.2392
25	A	5	0.0000
26	W	5	0.4202
27	A	5	0.3784
28	M	5	0.0000
29	V	5	0.0000
30	V	5	0.7758
31	V	5	0.6215
32	I	5	0.0000
33	V	5	0.0000
34	G	5	0.1272
35	A	5	0.0000
36	T	5	-0.2647
37	I	5	0.0000
38	G	5	0.0000
39	I	5	0.0000
40	K	5	-1.3405
41	L	5	0.0000
42	F	5	0.0000
43	K	5	-1.0977
44	K	5	-1.0378
45	F	5	0.0000
46	T	5	-0.6704
47	S	5	-0.6743
48	K	5	-0.6618
49	A	5	0.0000
50	S	5	-0.4533
8	F	6	2.7744
9	F	6	2.8920
10	A	6	2.2236
11	F	6	1.5633
12	N	6	0.4960
13	S	6	0.4491
14	L	6	0.0000
15	Q	6	-0.5012
16	A	6	-0.4782
17	S	6	-0.3898
18	A	6	0.0000
19	T	6	-0.3459
20	E	6	-0.4730
21	Y	6	-0.1925
22	I	6	0.0163
23	G	6	-0.2646
24	Y	6	0.2554
25	A	6	0.0000
26	W	6	0.4420
27	A	6	0.4021
28	M	6	0.0000
29	V	6	0.0000
30	V	6	0.8602
31	V	6	0.7373
32	I	6	0.0000
33	V	6	0.0000
34	G	6	0.1860
35	A	6	0.0000
36	T	6	-0.1660
37	I	6	0.0000
38	G	6	0.0000
39	I	6	0.0000
40	K	6	-1.0770
41	L	6	0.0000
42	F	6	0.0000
43	K	6	-0.9639
44	K	6	-0.8784
45	F	6	0.0000
46	T	6	-0.5853
47	S	6	-0.4978
48	K	6	0.0000
49	A	6	0.0000
50	S	6	-0.4137
8	F	7	2.7814
9	F	7	2.6493
10	A	7	2.0570
11	F	7	1.3533
12	N	7	0.3171
13	S	7	0.1933
14	L	7	0.0000
15	Q	7	-0.5790
16	A	7	-0.5846
17	S	7	-0.5031
18	A	7	0.0000
19	T	7	-0.3966
20	E	7	-0.5467
21	Y	7	-0.2384
22	I	7	-0.0111
23	G	7	-0.2840
24	Y	7	0.2418
25	A	7	0.0000
26	W	7	0.4570
27	A	7	0.4299
28	M	7	0.0000
29	V	7	0.0000
30	V	7	0.9085
31	V	7	0.8283
32	I	7	0.0000
33	V	7	0.0000
34	G	7	0.2075
35	A	7	0.0000
36	T	7	-0.2368
37	I	7	0.0000
38	G	7	0.0000
39	I	7	0.0000
40	K	7	-1.2669
41	L	7	0.0000
42	F	7	0.0000
43	K	7	-1.0469
44	K	7	-0.9256
45	F	7	0.0000
46	T	7	-0.5647
47	S	7	-0.5064
48	K	7	0.0000
49	A	7	0.0000
50	S	7	-0.3626
8	F	8	2.8261
9	F	8	2.8270
10	A	8	1.6599
11	F	8	1.5849
12	N	8	0.6827
13	S	8	0.7299
14	L	8	1.0054
15	Q	8	0.4357
16	A	8	-0.1111
17	S	8	-0.0425
18	A	8	0.5031
19	T	8	0.1239
20	E	8	-0.2143
21	Y	8	1.2189
22	I	8	0.6981
23	G	8	-0.0039
24	Y	8	0.6655
25	A	8	0.5639
26	W	8	0.5943
27	A	8	0.5757
28	M	8	0.4850
29	V	8	0.0000
30	V	8	0.8584
31	V	8	0.8136
32	I	8	0.3334
33	V	8	0.0000
34	G	8	0.2226
35	A	8	0.0000
36	T	8	-0.2224
37	I	8	0.0000
38	G	8	0.0000
39	I	8	0.0000
40	K	8	-1.2224
41	L	8	0.0000
42	F	8	0.0000
43	K	8	-1.0716
44	K	8	-0.9919
45	F	8	0.0000
46	T	8	-0.6440
47	S	8	-0.5781
48	K	8	-0.5792
49	A	8	0.0000
50	S	8	-0.4661

Calculations for various pH values

This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is partially or entirely disordered. Average score is recommended for pH analysis.

pH	Average A4D Score	Max A4D Score
4.0	0.7254	7.7133
4.5	0.712	7.7133
5.0	0.6965	7.7133
5.5	0.6861	7.7133
6.0	0.6894	7.7133
6.5	0.7117	7.7133
7.0	0.7508	7.7133
7.5	0.7995	7.7133
8.0	0.8523	7.7133
8.5	0.9062	7.7133
9.0	0.9596	7.7133